2-({[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(benzyl)amino)ethan-1-ol

• ChemBase ID: 372698
• Molecular Formular: C23H30N4O2S
• Molecular Mass: 426.5749
• Monoisotopic Mass: 426.20894722
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1ccccc1)CCO)C(=O)N1CCCCCCC1
• Canonical SMILES: OCCN(Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1)Cc1ccccc1
• InChI: InChI=1S/C23H30N4O2S/c28-15-13-25(17-19-9-5-4-6-10-19)18-20-21(24-23-27(20)14-16-30-23)22(29)26-11-7-2-1-3-8-12-26/h4-6,9-10,14,16,28H,1-3,7-8,11-13,15,17-18H2
• InChIKey: FKEDVQQIFIMSMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(benzyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(benzyl)amino)ethanol
• Synonyms: 2-[{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(benzyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4589503
• LogD (pH = 7.4): 2.9187155
• Log P: 3.112366
• Molar Refractivity: 132.6813 cm^3
• Polarizability: 46.079697 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.11
• LOG S: -2.94
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 7